!---------------------------------------------------------------------- ! Basis Set Exchange ! Version 0.11 ! https://www.basissetexchange.org !---------------------------------------------------------------------- ! Basis set: 6-31G(d,p) ! Description: 6-31G + polarization on all atoms ! Role: orbital ! Version: 0 (Data from the Original Basis Set Exchange) !---------------------------------------------------------------------- H 0 S 3 1.00 18.7311370 0.03349460 2.8253937 0.23472695 0.6401217 0.81375733 S 1 1.00 0.1612778 1.00000000 P 1 1.00 1.1000000 1.0000000 **** He 0 S 3 1.00 38.4216340 0.0237660 5.7780300 0.1546790 1.2417740 0.4696300 S 1 1.00 0.2979640 1.0000000 P 1 1.00 1.1000000 1.0000000 **** Li 0 S 6 1.00 642.4189200 0.0021426 96.7985150 0.0162089 22.0911210 0.0773156 6.2010703 0.2457860 1.9351177 0.4701890 0.6367358 0.3454708 SP 3 1.00 2.3249184 -0.0350917 0.0089415 0.6324306 -0.1912328 0.1410095 0.0790534 1.0839878 0.9453637 SP 1 1.00 0.0359620 1.0000000 1.0000000 D 1 1.00 0.2000000 1.0000000 **** Be 0 S 6 1.00 1264.5857000 0.0019448 189.9368100 0.0148351 43.1590890 0.0720906 12.0986630 0.2371542 3.8063232 0.4691987 1.2728903 0.3565202 SP 3 1.00 3.1964631 -0.1126487 0.0559802 0.7478133 -0.2295064 0.2615506 0.2199663 1.1869167 0.7939723 SP 1 1.00 0.0823099 1.0000000 1.0000000 D 1 1.00 0.4000000 1.0000000 **** B 0 S 6 1.00 2068.8823000 0.0018663 310.6495700 0.0142515 70.6830330 0.0695516 19.8610800 0.2325729 6.2993048 0.4670787 2.1270270 0.3634314 SP 3 1.00 4.7279710 -0.1303938 0.0745976 1.1903377 -0.1307889 0.3078467 0.3594117 1.1309444 0.7434568 SP 1 1.00 0.1267512 1.0000000 1.0000000 D 1 1.00 0.6000000 1.0000000 **** C 0 S 6 1.00 3047.5249000 0.0018347 457.3695100 0.0140373 103.9486900 0.0688426 29.2101550 0.2321844 9.2866630 0.4679413 3.1639270 0.3623120 SP 3 1.00 7.8682724 -0.1193324 0.0689991 1.8812885 -0.1608542 0.3164240 0.5442493 1.1434564 0.7443083 SP 1 1.00 0.1687144 1.0000000 1.0000000 D 1 1.00 0.8000000 1.0000000 **** N 0 S 6 1.00 4173.5110000 0.0018348 627.4579000 0.0139950 142.9021000 0.0685870 40.2343300 0.2322410 12.8202100 0.4690700 4.3904370 0.3604550 SP 3 1.00 11.6263580 -0.1149610 0.0675800 2.7162800 -0.1691180 0.3239070 0.7722180 1.1458520 0.7408950 SP 1 1.00 0.2120313 1.0000000 1.0000000 D 1 1.00 0.8000000 1.0000000 **** O 0 S 6 1.00 5484.6717000 0.0018311 825.2349500 0.0139501 188.0469600 0.0684451 52.9645000 0.2327143 16.8975700 0.4701930 5.7996353 0.3585209 SP 3 1.00 15.5396160 -0.1107775 0.0708743 3.5999336 -0.1480263 0.3397528 1.0137618 1.1307670 0.7271586 SP 1 1.00 0.2700058 1.0000000 1.0000000 D 1 1.00 0.8000000 1.0000000 **** F 0 S 6 1.00 7001.7130900 0.0018196169 1051.3660900 0.0139160796 239.2856900 0.0684053245 67.3974453 0.233185760 21.5199573 0.471267439 7.40310130 0.356618546 SP 3 1.00 20.8479528 -0.108506975 0.0716287243 4.80830834 -0.146451658 0.3459121030 1.34406986 1.128688580 0.7224699570 SP 1 1.00 0.358151393 1.0000000 1.0000000 D 1 1.00 0.8000000 1.0000000 **** Ne 0 S 6 1.00 8425.8515300 0.0018843481 1268.5194000 0.0143368994 289.6214140 0.0701096233 81.8590040 0.2373732660 26.2515079 0.4730071260 9.09472051 0.3484012410 SP 3 1.00 26.5321310 -0.107118287 0.0719095885 6.10175501 -0.146163821 0.3495133720 1.69627153 1.127773500 0.7199405120 SP 1 1.00 0.44581870 1.0000000 1.0000000 D 1 1.00 0.8000000 1.0000000 **** Na 0 S 6 1.00 9993.2000000 0.0019377 1499.8900000 0.0148070 341.9510000 0.0727060 94.6797000 0.2526290 29.7345000 0.4932420 10.0063000 0.3131690 SP 6 1.00 150.9630000 -0.0035421 0.0050017 35.5878000 -0.0439590 0.0355110 11.1683000 -0.1097521 0.1428250 3.9020100 0.1873980 0.3386200 1.3817700 0.6466990 0.4515790 0.4663820 0.3060580 0.2732710 SP 3 1.00 0.4979660 -0.2485030 -0.0230230 0.0843530 -0.1317040 0.9503590 0.0666350 1.2335200 0.0598580 SP 1 1.00 0.0259544 1.0000000 1.0000000 D 1 1.00 0.1750000 1.0000000 **** Mg 0 S 6 1.00 11722.8000000 0.0019778 1759.9300000 0.0151140 400.8460000 0.0739110 112.8070000 0.2491910 35.9997000 0.4879280 12.1828000 0.3196620 SP 6 1.00 189.1800000 -0.0032372 0.0049281 45.2119000 -0.0410080 0.0349890 14.3563000 -0.1126000 0.1407250 5.1388600 0.1486330 0.3336420 1.9065200 0.6164970 0.4449400 0.7058870 0.3648290 0.2692540 SP 3 1.00 0.9293400 -0.2122900 -0.0224190 0.2690350 -0.1079850 0.1922700 0.1173790 1.1758400 0.8461810 SP 1 1.00 0.0421061 1.0000000 1.0000000 D 1 1.00 0.1750000 1.0000000 **** Al 0 S 6 1.00 13983.1000000 0.00194267 2098.7500000 0.0148599 477.7050000 0.0728494 134.3600000 0.2468300 42.8709000 0.4872580 14.5189000 0.3234960 SP 6 1.00 239.6680000 -0.00292619 0.00460285 57.4419000 -0.0374080 0.0331990 18.2859000 -0.1144870 0.1362820 6.5991400 0.1156350 0.3304760 2.4904900 0.6125950 0.4491460 0.9445400 0.3937990 0.2657040 SP 3 1.00 1.2779000 -0.2276060 -0.0175130 0.3975900 0.00144583 0.2445330 0.1600950 1.0927900 0.8049340 SP 1 1.00 0.0556577 1.0000000 1.0000000 D 1 1.00 0.3250000 1.0000000 **** Si 0 S 6 1.00 16115.9000000 0.00195948 2425.5800000 0.01492880 553.8670000 0.07284780 156.3400000 0.24613000 50.0683000 0.48591400 17.0178000 0.32500200 SP 6 1.00 292.7180000 -0.00278094 0.00443826 69.8731000 -0.03571460 0.03266790 22.3363000 -0.11498500 0.13472100 8.1503900 0.09356340 0.32867800 3.1345800 0.60301700 0.44964000 1.2254300 0.41895900 0.26137200 SP 3 1.00 1.7273800 -0.24463000 -0.01779510 0.5729220 0.00431572 0.25353900 0.2221920 1.09818000 0.80066900 SP 1 1.00 0.0778369 1.00000000 1.00000000 D 1 1.00 0.4500000 1.0000000 **** P 0 S 6 1.00 19413.3000000 0.0018516 2909.4200000 0.0142062 661.3640000 0.0699995 185.7590000 0.2400790 59.1943000 0.4847620 20.0310000 0.3352000 SP 6 1.00 339.4780000 -0.00278217 0.00456462 81.0101000 -0.0360499 0.03369360 25.8780000 -0.1166310 0.13975500 9.4522100 0.0968328 0.33936200 3.6656600 0.6144180 0.45092100 1.4674600 0.4037980 0.23858600 SP 3 1.00 2.1562300 -0.2529230 -0.01776530 0.7489970 0.0328517 0.27405800 0.2831450 1.0812500 0.78542100 SP 1 1.00 0.0998317 1.0000000 1.00000000 D 1 1.00 0.5500000 1.0000000 **** S 0 S 6 1.00 21917.1000000 0.0018690 3301.4900000 0.0142300 754.1460000 0.0696960 212.7110000 0.2384870 67.9896000 0.4833070 23.0515000 0.3380740 SP 6 1.00 423.7350000 -0.0023767 0.0040610 100.7100000 -0.0316930 0.0306810 32.1599000 -0.1133170 0.1304520 11.8079000 0.0560900 0.3272050 4.6311000 0.5922550 0.4528510 1.8702500 0.4550060 0.2560420 SP 3 1.00 2.6158400 -0.2503740 -0.0145110 0.9221670 0.0669570 0.3102630 0.3412870 1.0545100 0.7544830 SP 1 1.00 0.1171670 1.0000000 1.0000000 D 1 1.00 0.6500000 1.0000000 **** Cl 0 S 6 1.00 25180.1000000 0.0018330 3780.3500000 0.0140340 860.4740000 0.0690970 242.1450000 0.2374520 77.3349000 0.4830340 26.2470000 0.3398560 SP 6 1.00 491.7650000 -0.0022974 0.0039894 116.9840000 -0.0307140 0.0303180 37.4153000 -0.1125280 0.1298800 13.7834000 0.0450160 0.3279510 5.4521500 0.5893530 0.4535270 2.2258800 0.4652060 0.2521540 SP 3 1.00 3.1864900 -0.2518300 -0.0142990 1.1442700 0.0615890 0.3235720 0.4203770 1.0601800 0.7435070 SP 1 1.00 0.1426570 1.0000000 1.0000000 D 1 1.00 0.7500000 1.0000000 **** Ar 0 S 6 1.00 28348.3000000 0.00182526 4257.6200000 0.01396860 969.8570000 0.06870730 273.2630000 0.23620400 87.3695000 0.48221400 29.6867000 0.34204300 SP 6 1.00 575.8910000 -0.00215972 0.00380665 136.8160000 -0.02907750 0.02923050 43.8098000 -0.11082700 0.12646700 16.2094000 0.02769990 0.32351000 6.4608400 0.57761300 0.45489600 2.6511400 0.48868800 0.25663000 SP 3 1.00 3.8602800 -0.2555920 -0.01591970 1.4137300 0.0378066 0.32464600 0.5166460 1.0805600 0.74399000 SP 1 1.00 0.1738880 1.0000000 1.0000000 D 1 1.00 0.8500000 1.0000000 **** K 0 S 6 1.00 31594.4200000 1.828010D-03 4744.3300000 1.399403D-02 1080.4190000 6.887129D-02 304.2338000 2.369760D-01 97.2458600 4.829040D-01 33.0249500 3.404795D-01 SP 6 1.00 622.7625000 -2.502976D-03 4.094637D-03 147.8839000 -3.315550D-02 3.145199D-02 47.3273500 -1.226387D-01 1.351558D-01 17.5149500 5.353643D-02 3.390500D-01 6.9227220 6.193860D-01 4.629455D-01 2.7682770 4.345878D-01 2.242638D-01 SP 6 1.00 11.8480200 1.277689D-02 -1.221377D-02 4.0792110 2.098767D-01 -6.900537D-03 1.7634810 -3.095274D-03 2.007466D-01 0.7889270 -5.593884D-01 4.281332D-01 0.3503870 -5.134760D-01 3.970156D-01 0.1463440 -6.598035D-02 1.104718D-01 SP 3 1.00 0.7168010 -5.237772D-02 0.0316430 0.2337410 -2.798503D-01 -0.0404616 0.0386750 1.141547D+00 1.0120290 SP 1 1.00 0.0165210 1.000000D+00 1.00000000 D 1 1.00 0.2000000 1.000000D+00 **** Ca 0 S 6 1.00 35264.8600000 1.813501D-03 5295.5030000 1.388493D-02 1206.0200000 6.836162D-02 339.6839000 2.356188D-01 108.6264000 4.820639D-01 36.9210300 3.429819D-01 SP 6 1.00 706.3096000 2.448225D-03 4.020371D-03 167.8187000 3.241504D-02 3.100601D-02 53.8255800 1.226219D-01 1.337279D-01 20.0163800 -4.316965D-02 3.367983D-01 7.9702790 -6.126995D-01 4.631281D-01 3.2120590 -4.487540D-01 2.257532D-01 SP 6 1.00 14.1951800 1.084500D-02 -1.289621D-02 4.8808280 2.088333D-01 -1.025198D-02 2.1603900 3.150338D-02 1.959781D-01 0.9878990 -5.526518D-01 4.357933D-01 0.4495170 -5.437997D-01 3.996452D-01 0.1873870 -6.669342D-02 9.713636D-02 SP 3 1.00 1.0322710 -4.439720D-02 -0.4298621 0.3811710 -3.284563D-01 0.006935829 0.0651310 1.163010D+00 0.9705933 SP 1 1.00 0.0260100 1.000000D+00 1.00000000 D 1 1.00 0.2000000 1.000000D+00 **** Sc 0 S 6 1.00 39088.9800000 1.803263D-03 5869.7920000 1.380769D-02 1336.9100000 6.800396D-02 376.6031000 2.347099D-01 120.4679000 4.815690D-01 40.9803200 3.445652D-01 SP 6 1.00 786.2852000 2.451863D-03 4.039530D-03 186.8870000 3.259579D-02 3.122570D-02 60.0093500 1.238242D-01 1.349833D-01 22.2588300 -4.359890D-02 3.424793D-01 8.8851490 -6.177181D-01 4.623113D-01 3.6092110 -4.432823D-01 2.177524D-01 SP 6 1.00 29.8435500 -2.586302D-03 -6.096652D-03 9.5423830 7.188424D-02 -2.628884D-02 4.0567900 2.503260D-01 5.091001D-02 1.7047030 -2.991003D-01 3.798097D-01 0.7062340 -7.446818D-01 5.170883D-01 0.2795360 -1.799776D-01 1.829772D-01 SP 3 1.00 1.0656090 6.482978D-02 -0.2938440 0.4259330 3.253756D-01 0.09235323 0.0763200 -1.170806D+00 0.9847930 SP 1 1.00 0.0295940 1.000000D+00 1.00000000 D 3 1.00 11.1470100 8.747672D-02 2.8210430 3.795635D-01 0.8196200 7.180393D-01 D 1 1.00 0.2214680 1.000000D+00 F 1 1.00 0.8000000 1.000000D+00 **** Ti 0 S 6 1.00 43152.9500000 1.791872D-03 6479.5710000 1.372392D-02 1475.6750000 6.762830D-02 415.6991000 2.337642D-01 133.0006000 4.810696D-01 45.2722200 3.462280D-01 SP 6 1.00 874.6826000 2.431008D-03 4.017679D-03 207.9785000 3.233027D-02 3.113966D-02 66.8791800 1.242520D-01 1.349077D-01 24.8734700 -3.903905D-02 3.431672D-01 9.9684410 -6.171789D-01 4.625760D-01 4.0638260 -4.473097D-01 2.154603D-01 SP 6 1.00 33.6436300 -2.940358D-03 -6.311620D-03 10.8756500 7.163103D-02 -2.697638D-02 4.6282250 2.528915D-01 5.316847D-02 1.9501260 -2.966401D-01 3.845549D-01 0.8094520 -7.432215D-01 5.127662D-01 0.3204740 -1.853520D-01 1.811135D-01 SP 3 1.00 1.2241480 6.351465D-02 -0.2112070 0.4842630 3.151404D-01 0.07771998 0.0840960 -1.162595D+00 0.9898214 SP 1 1.00 0.0320360 1.000000D+00 1.00000000 D 3 1.00 13.6908500 8.589418D-02 3.5131540 3.784671D-01 1.0404340 7.161239D-01 D 1 1.00 0.2869620 1.000000D+00 F 1 1.00 0.8000000 1.000000D+00 **** V 0 S 6 1.00 47354.3300000 1.784513D-03 7110.7870000 1.366754D-02 1619.5910000 6.736122D-02 456.3379000 2.330552D-01 146.0606000 4.806316D-01 49.7579100 3.474802D-01 SP 6 1.00 968.1484000 2.410599D-03 3.995005D-03 230.2821000 3.207243D-02 3.104061D-02 74.1459100 1.245942D-01 1.347747D-01 27.6410700 -3.482177D-02 3.437279D-01 11.1147500 -6.167374D-01 4.628759D-01 4.5431130 -4.509844D-01 2.135547D-01 SP 6 1.00 37.6405000 -3.233199D-03 -6.494056D-03 12.2823800 7.130744D-02 -2.753453D-02 5.2333660 2.543820D-01 5.516284D-02 2.2089500 -2.933887D-01 3.879672D-01 0.9178800 -7.415695D-01 5.090258D-01 0.3634120 -1.909410D-01 1.803840D-01 SP 3 1.00 1.3927810 6.139703D-02 -0.1891265 0.5439130 3.061130D-01 0.08005453 0.0914760 -1.154890D+00 0.9877399 SP 1 1.00 0.0343120 1.000000D+00 1.00000000 D 3 1.00 16.0502500 8.599899D-02 4.1600630 3.802996D-01 1.2432650 7.127659D-01 D 1 1.00 0.3442770 1.000000D+00 F 1 1.00 0.8000000 1.000000D+00 **** Cr 0 S 6 1.00 51789.8100000 1.776182D-03 7776.8490000 1.360476D-02 1771.3850000 6.706925D-02 499.1588000 2.323104D-01 159.7982000 4.802410D-01 54.4702100 3.487653D-01 SP 6 1.00 1064.3280000 2.399669D-03 3.986997D-03 253.2138000 3.194886D-02 3.104662D-02 81.6092400 1.250868D-01 1.350518D-01 30.4819300 -3.221866D-02 3.448865D-01 12.2943900 -6.172284D-01 4.628571D-01 5.0377220 -4.525936D-01 2.110426D-01 SP 6 1.00 41.5629100 -3.454216D-03 -6.722497D-03 13.6762700 7.218428D-02 -2.806471D-02 5.8443900 2.544820D-01 5.820028D-02 2.4716090 -2.934534D-01 3.916988D-01 1.0283080 -7.385455D-01 5.047823D-01 0.4072500 -1.947157D-01 1.790290D-01 SP 3 1.00 1.5714640 0.05892219 -0.1930100 0.6055800 0.2976055 0.0960562 0.0985610 -1.1475060 0.9817609 SP 1 1.00 0.0364590 1.000000D+00 1.0000000 D 3 1.00 18.4193000 8.650816D-02 4.8126610 3.826699D-01 1.4464470 7.093772D-01 D 1 1.00 0.4004130 1.000000D+00 F 1 1.00 0.8000000 1.000000D+00 **** Mn 0 S 6 1.00 56347.1400000 1.771580D-03 8460.9430000 1.357081D-02 1927.3250000 6.690605D-02 543.2343000 2.318541D-01 173.9905000 4.799046D-01 59.3600500 3.495737D-01 SP 6 1.00 1165.4120000 2.388751D-03 3.977318D-03 277.3276000 3.181708D-02 3.103112D-02 89.4727800 1.254670D-01 1.351894D-01 33.4825600 -2.955431D-02 3.457387D-01 13.5403700 -6.175160D-01 4.629205D-01 5.5579720 -4.544458D-01 2.090592D-01 SP 6 1.00 45.8353200 -3.665856D-03 -6.887578D-03 15.1877700 7.231971D-02 -2.846816D-02 6.5007100 2.544486D-01 6.031832D-02 2.7515830 -2.910380D-01 3.938961D-01 1.1454040 -7.359860D-01 5.013769D-01 0.4536870 -1.997617D-01 1.792264D-01 SP 3 1.00 1.7579990 0.05628572 -0.5035024 0.6670220 0.2897491 0.2345011 0.1051290 -1.1406530 0.9141257 SP 1 1.00 0.0384180 1.000000D+00 1.00000000 D 3 1.00 20.9435500 8.672702D-02 5.5104860 3.841883D-01 1.6650380 7.069071D-01 D 1 1.00 0.4617330 1.000000D+00 F 1 1.00 0.8000000 1.000000D+00 **** Fe 0 S 6 1.00 61132.6200000 1.766111D-03 9179.3420000 1.353038D-02 2090.8570000 6.673128D-02 589.2479000 2.314823D-01 188.7543000 4.797058D-01 64.4462900 3.501976D-01 SP 6 1.00 1259.9800000 2.438014D-03 4.028019D-03 299.8761000 3.224048D-02 3.144647D-02 96.8491700 1.265724D-01 1.368317D-01 36.3102000 -3.139902D-02 3.487236D-01 14.7299600 -6.207593D-01 4.617931D-01 6.0660750 -4.502914D-01 2.043058D-01 SP 6 1.00 50.4348500 -3.873256D-03 -7.017128D-03 16.8392900 7.196598D-02 -2.877660D-02 7.1920860 2.556591D-01 6.181383D-02 3.0534200 -2.882837D-01 3.954946D-01 1.2736430 -7.342822D-01 4.989059D-01 0.5040910 -2.049353D-01 1.791251D-01 SP 3 1.00 1.9503160 0.05694869 -0.4593796 0.7367210 0.2882915 0.2852139 0.1141770 -1.1381590 0.9076485 SP 1 1.00 0.0411480 1.000000D+00 1.00000000 D 3 1.00 23.1499400 8.876935D-02 6.1223680 3.896319D-01 1.8466010 7.014816D-01 D 1 1.00 0.5043610 1.000000D+00 F 1 1.00 0.8000000 1.000000D+00 **** Co 0 S 6 1.00 66148.9900000 1.759787D-03 9933.0770000 1.348162D-02 2262.8160000 6.649342D-02 637.9154000 2.307939D-01 204.4122000 4.792919D-01 69.8253800 3.514097D-01 SP 6 1.00 1378.8410000 2.376276D-03 3.971488D-03 328.2694000 3.167450D-02 3.108174D-02 106.0946000 1.262888D-01 1.357439D-01 39.8327500 -2.584552D-02 3.476827D-01 16.1862200 -6.183491D-01 4.626340D-01 6.6677880 -4.567008D-01 2.051632D-01 SP 6 1.00 54.5235500 -3.993004D-03 -7.290772D-03 18.2978300 7.409663D-02 -2.926027D-02 7.8673480 2.542000D-01 6.564150D-02 3.3405340 -2.921657D-01 4.000652D-01 1.3937560 -7.318703D-01 4.950236D-01 0.5513260 -2.040784D-01 1.758240D-01 SP 3 1.00 2.1519470 0.05379843 -0.2165496 0.8110630 0.2759971 0.1240488 0.1210170 -1.1296920 0.9724064 SP 1 1.00 0.0430370 1.000000D+00 1.00000000 D 3 1.00 25.5930600 9.004748D-02 6.8009900 3.931703D-01 2.0516470 6.976844D-01 D 1 1.00 0.5556710 1.000000D+00 F 1 1.00 0.8000000 1.000000D+00 **** Ni 0 S 6 1.00 71396.3500000 1.753003D-03 10720.8400000 1.343122D-02 2442.1290000 6.627041D-02 688.4265000 2.302508D-01 220.6153000 4.790186D-01 75.3937300 3.523444D-01 SP 6 1.00 1492.5320000 2.370714D-03 3.967554D-03 355.4013000 3.160566D-02 3.109479D-02 114.9534000 1.266335D-01 1.359517D-01 43.2204300 -2.417037D-02 3.485136D-01 17.5971000 -6.187775D-01 4.625498D-01 7.2577650 -4.576770D-01 2.035186D-01 SP 6 1.00 59.3526100 -4.162002D-03 -7.421452D-03 20.0218100 7.425111D-02 -2.953410D-02 8.6145610 2.541360D-01 6.731852D-02 3.6605310 -2.903477D-01 4.016660D-01 1.5281110 -7.302121D-01 4.926623D-01 0.6040570 -2.076057D-01 1.756893D-01 SP 3 1.00 2.3792760 0.05157888 -0.1887663 0.8858390 0.2707611 0.1015199 0.1285290 -1.1247700 0.9790906 SP 1 1.00 0.0451950 1.000000D+00 1.00000000 D 3 1.00 28.1914700 9.098881D-02 7.5235840 3.958208D-01 2.2712280 6.947154D-01 D 1 1.00 0.6116030 1.000000D+00 F 1 1.00 0.8000000 1.000000D+00 **** Cu 0 S 6 1.00 76794.3800000 1.748161D-03 11530.7000000 1.339602D-02 2626.5750000 6.610885D-02 740.4903000 2.298265D-01 237.3528000 4.787675D-01 81.1581800 3.530739D-01 SP 6 1.00 1610.8140000 2.364055D-03 3.963307D-03 383.6367000 3.153635D-02 3.110223D-02 124.1733000 1.269452D-01 1.361350D-01 46.7467800 -2.262840D-02 3.492914D-01 19.0656900 -6.192080D-01 4.624780D-01 7.8715670 -4.585393D-01 2.020102D-01 SP 6 1.00 64.4573200 -4.331075D-03 -7.523725D-03 21.8521200 7.412307D-02 -2.975687D-02 9.4053430 2.542108D-01 6.849654D-02 3.9991680 -2.874843D-01 4.027141D-01 1.6702970 -7.291436D-01 4.908490D-01 0.6596270 -2.113951D-01 1.759268D-01 SP 3 1.00 2.6000880 0.05027577 -0.1702911 0.9630940 0.2650040 0.09310133 0.1361610 -1.1201550 0.9814336 SP 1 1.00 0.0473320 1.000000D+00 1.00000000 D 3 1.00 30.8534100 9.199905D-02 8.2649850 3.985021D-01 2.4953320 6.917897D-01 D 1 1.00 0.6676580 1.000000D+00 F 1 1.00 0.8000000 1.000000D+00 **** Zn 0 S 6 1.00 82400.9400000 1.743329D-03 12372.5500000 1.335966D-02 2818.3510000 6.594365D-02 794.5717000 2.294151D-01 254.7232000 4.785453D-01 87.1388000 3.537753D-01 SP 6 1.00 1732.5690000 2.361459D-03 3.963125D-03 412.7149000 3.150177D-02 3.113411D-02 133.6780000 1.272774D-01 1.363931D-01 50.3858500 -2.145928D-02 3.501266D-01 20.5835800 -6.197652D-01 4.623179D-01 8.5059400 -4.590180D-01 2.004995D-01 SP 6 1.00 69.3649200 -4.440098D-03 -7.689262D-03 23.6208200 7.505253D-02 -2.997982D-02 10.1847100 2.533111D-01 7.082411D-02 4.3340820 -2.881897D-01 4.046141D-01 1.8109180 -7.267052D-01 4.882325D-01 0.7148410 -2.133439D-01 1.751970D-01 SP 3 1.00 2.8238420 0.04898543 -0.1586763 1.0395430 0.2592793 0.08379327 0.1432640 -1.1157110 0.9840547 SP 1 1.00 0.0492960 1.000000D+00 1.00000000 D 3 1.00 33.7076400 9.262648D-02 9.0611060 4.002980D-01 2.7383830 6.896608D-01 D 1 1.00 0.7302940 1.000000D+00 F 1 1.00 0.8000000 1.000000D+00 ****